An efficient second-order MC SCF method for long configuration expansions
Abstract
A new second-order optimisation procedure for general MC SCF wavefunctions is described. The method shows greatly improved convergence as compared to previous methods. Using a determinant-based direct CI procedure which avoids the construction of a formula tape, very long complete active space (CAS SCF) wavefunctions can be handled. Energy averages of several states can also be optimised. Sample calculations for CH 2, FeO, and the vinoxy radical CH 2CHO with up to 178916 configurations are presented.
- Publication:
-
Chemical Physics Letters
- Pub Date:
- April 1985
- DOI:
- 10.1016/0009-2614(85)80025-7
- Bibcode:
- 1985CPL...115..259K